ArticleStructural chemistry2022
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies.
Article in Structural chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Deep learning-based structural prediction (AlphaFold 3) of shrimp IMNV RdRp and identification of seaweed-derived metabolites for antiviral intervention in aquaculture.Virus research · 2026Article
- Chemical screening of Hibiscus rosa-sinensis for their phytochemicals and their in vitro/in silico evaluation as α-amylase inhibitors.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- In silico evaluation of Ocimum sanctum phytochemicals for diabetic foot ulcer therapy through docking, ADMET, DFT, and molecular dynamics.Scientific reports · 2025Article
- Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods.Molecular diversity · 2025Article
- New Approach as Inhibitor Against Head-Neck Cancer by In silico, DFT, FMOs, Docking, Molecular Dynamic, and ADMET ofMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- Article
- A Guide to In Silico Drug Design.Pharmaceutics · 2022Review
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The COVID-19 pandemic outbreak demands the designing of potential drugs as there is no specific treatment available. Thanks to their safety and effectiveness, phytochemicals have been used to treat various diseases, including antiviral therapeutics. Molecular docking is a simple, quick, and effective way to screen a variety of molecules for structure-based drug design. Here, we investigate molecular docking experiments on compounds present in plant species, Supplementary information: The online version contains supplementary material available at 10.1007/s11224-022-01982-4.
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